3-[(oxan-3-yl)sulfamoyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 457721
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(NC1COCCC1)c1cc(C(=O)NCCn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCOC1)NCCn1cccn1
• InChI: InChI=1S/C17H22N4O4S/c22-17(18-8-10-21-9-3-7-19-21)14-4-1-6-16(12-14)26(23,24)20-15-5-2-11-25-13-15/h1,3-4,6-7,9,12,15,20H,2,5,8,10-11,13H2,(H,18,22)
• InChIKey: JZLUPKRHOVUXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxan-3-yl)sulfamoyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(oxan-3-yl)sulfamoyl]-N-[2-(pyrazol-1-yl)ethyl]benzamide
• Synonyms: N-[2-(1H-pyrazol-1-yl)ethyl]-3-[(tetrahydro-2H-pyran-3-ylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866614
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52528965
• LogD (pH = 7.4): 0.5241258
• Log P: 0.52543896
• Molar Refractivity: 108.3348 cm^3
• Polarizability: 37.765446 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -2.37
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 6